4-methyl-5-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 330206
• 分子式: C13H14N4S
• 平均质量: 258.34206
• 单一同位素质量: 258.09391747
• SMILES: c1(c2c(nc[nH]2)C)n(C(c2sccc2)C)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C(c1cccs1)C
• InChI: InChI=1S/C13H14N4S/c1-9-12(16-8-15-9)13-14-5-6-17(13)10(2)11-4-3-7-18-11/h3-8,10H,1-2H3,(H,15,16)
• InChIKey: AUOHXXHUYZCTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 4-methyl-5-{1-[1-(thiophen-2-yl)ethyl]imidazol-2-yl}-1H-imidazole
• 别名: 5'-methyl-1-[1-(2-thienyl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.177671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5811689
• LogD (pH = 7.4): 2.0769525
• Log P: 2.0900528
• 摩尔折射率: 82.3562 cm^3
• 极化性: 27.828068 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.07
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3